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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for C2H4- (Ethylene anion)

2009091E

MP2=FULL/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -77.9933034     -78.3711995     0.3778961     0.0000000 78.3711995
cm-1   10295.4     10728.0     -432.6      
eV -2122.306 1.276 -2121.029 -2132.589 1.330 -2131.259 10.283 -0.054 10.229 0.000 2132.589
A scaling factor of 0.9399 was used for the vibrational zero-point energy (VZPE).